In this article, density functional theory computations at the PBE0-D3/def2-TZVP level are reported to unveil the type of bonding between β-D-glucopyranose—silver ion (1:1) complex ([Ag(C₆H₁₂O₆)]⁺) and seven gas molecules, namely, H₂, C₂H₂, C₂H₄, CO, N₂, NO and O₂. Moreover, the relative preference of trapping among these molecules within the sight of Ag metal ion in the complex is explored. The nature of interaction of these small molecules with the [Ag(C₆H₁₂O₆)]⁺ ion is studied. Exergonic nature of binding is noted with the metal center for all the chosen small molecules except O₂. Thermochemical data reveals the binding preference of C₂H₄ > C₂H₂ > CO > NO > N₂ > H₂. Natural bond orbital analysis, contour plot of the Laplacian of electron density, electron density descriptors, and gradient isosurface help in understanding the nature of interactions. Maximum bond formation is noted between the Ag-complex and CO molecule. Assessed energy decomposition analysis discloses the nature of interaction as mainly orbital between the bound small gas molecules and the Ag-complex. Frontier molecular orbital pictures further help in understanding the type of interaction as orbital. To disclose the kinetic stability of the gas molecule bound Ag complexes an ab initio molecular dynamics study is done at different temperatures up to 2 ps. These studies help in understanding the type of adsorption. Calculated conceptual density functional theory (CDFT) based reactivity descriptors corroborate well with results. β-D-glucopyranose—silver ion (1:1) complex may be used as small gas molecule scavenger.

中文翻译：

---

β-D-吡喃葡萄糖-银+ (1:1) 复合物作为小气体分子清除剂

在本文中，PBE0-D3/def2-TZVP 水平的密度泛函理论计算揭示了 β-D-吡喃葡萄糖-银离子 (1:1) 络合物 ([Ag(C)6H12氧6)]+）和七个气体分子，即H2， C2H2， C2H4, 二氧化碳, 氮气2、一氧化氮和氧气2。此外，还探讨了配合物中银金属离子视野内这些分子之间捕获的相对偏好。这些小分子与[Ag(C6H12氧6)]+离子进行了研究。对于所有选定的小分子（O 除外），结合的放能性质均与金属中心有关2。热化学数据揭示了 C 的结合偏好2H4> C2H2> 一氧化碳 > 氮 > 氮2> H2。自然键轨道分析、电子密度拉普拉斯等高线图、电子密度描述符和梯度等值面有助于理解相互作用的本质。银复合物和 CO 分子之间形成了最大的键。评估的能量分解分析揭示了相互作用的本质，主要是束缚的小气体分子和银络合物之间的轨道。前沿分子轨道图片进一步有助于理解轨道相互作用的类型。为了揭示气体分子结合银络合物的动力学稳定性，在高达 2 ps 的不同温度下进行了从头算分子动力学研究。这些研究有助于了解吸附的类型。基于反应性描述符计算的概念密度泛函理论 (CDFT) 与结果得到了很好的证实。β-D-吡喃葡萄糖-银离子(1:1)络合物可用作小气体分子清除剂。